Mrv1909 02222116252D          

 28 31  0  0  0  0            999 V2000
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.3167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  5  2  0  0  0  0
 17  4  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03260

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCN1CCNCC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3N2S/c22-21(23,24)15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)27-20)5-3-11-26-12-9-25-10-13-26/h1-2,4-8,14,25H,3,9-13H2/b16-5-

> <INCHI_KEY>
DEOBVMMGNRUIPT-BNCCVWRVSA-N

> <FORMULA>
C21H21F3N2S

> <MOLECULAR_WEIGHT>
390.47

> <EXACT_MASS>
390.137754347

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969897465742656

> <JCHEM_AVERAGE_POLARIZABILITY>
39.598669969078884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine

> <JCHEM_LOGP>
4.80384181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.25940725584454

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
116.5822

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03260

> <NAME>
N-dealkyl flupentixol

$$$$